β-シアノ-α-オキソベンゼンプロパン酸エチル

Ethyl 3-cyano-3-phenylpyruvate

HCID 22845CAS 6362-63-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
分子式: C12H11NO3
平均分子量: 217.22 g/mol
単同位体質量: 217.07389321

名称と識別子

優先名称: Ethyl 3-cyano-3-phenylpyruvate
IUPAC: ethyl 3-cyano-2-oxo-3-phenylpropanoate
現地名: β-シアノ-α-オキソベンゼンプロパン酸エチル
英語名: ETHYL-3-CYANO-3-PHENYLPYRUVATE 97
分子式: C12H11NO3
分子量: 217.22

名称と別名

Ethyl 3-cyano-3-phenylpyruvateRefChem:594931228-844-76362-63-6Ethyl 3-cyano-2-oxo-3-phenylpropanoateEthyl phenylcyanopyruvateAI3-15927Cyanophenylpyruvic acid ethyl esterEthyl cyanophenylpyruvateETHYL-3-CYANO-3-PHENYLPYRUVATE 97MFCD00019801PYRUVIC ACID, CYANOPHENYL-, ETHYL ESTER

名称をさらに表示

エチル 3-シアノ-2-オキソ-3-フェニルプロパノアートβ-シアノ-α-オキソベンゼンプロパン酸エチルcyanophenyl-pyruvicaciethylestercyanophenylpyruvicacidethylesterETHYL-3-CYANO-3-PHENYLPYRUVATE 973-(1-cyano-1-cyclohexa-2,4-dienyl)-2-oxopentanoate

Ethyl .alpha.-cyanophenylpyruvateethyl 3-cyano-2-oxo-3-phenyl-propanoateF0835-0038WLN: NCR X1V1UNO2Ethyl3-cyano-3-phenylpyruvateorb1698627SCHEMBL7358766Benzenepropanoic acid, beta-cyano-alpha-oxo-, ethyl ester

データベース識別子

CAS: 6362-63-6
PubChem CID: 22845
DTXSID: DTXSID201289332
EC Number: 228-844-7
Nikkaji: J49.679K

物性

構造計算による物性

XLogP: 1.9
極性表面積: 67.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 16
形式電荷: 0
複雑度: 309

物理化学的性質

融点: 124 · 124-128 °C (lit.)
外見: solid
InChI: 1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1
CAS データベース: 6362 · 6362-63-6

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.